Crystallography Open Database

Information card for entry 4124929

Preview

Coordinates	4124929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 Cu F3 N6 S2
Calculated formula	C9 H13 Cu F3 N6 S2
SMILES	CNC1=N[N]2=C(C(C)=[N]3[Cu]2(S1)SC(=N3)NCC(F)(F)F)C
Title of publication	Exploiting Copper Redox for (19)F Magnetic Resonance-Based Detection of Cellular Hypoxia.
Authors of publication	Xie, Da; King, Tyler L.; Banerjee, Arnab; Kohli, Vikraant; Que, Emily L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	9
Pages of publication	2937 - 2940
a	18.3804 ± 0.0012 Å
b	4.2514 ± 0.0003 Å
c	19.3037 ± 0.001 Å
α	90°
β	98.606 ± 0.006°
γ	90°
Cell volume	1491.45 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181435 (current)	2016-04-04	cif/ Updating files of 4124928, 4124929 Original log message: Adding full bibliography for 4124928--4124929.cif.	4124929.cif
177045	2016-02-28	cif/ Adding structures of 4124929 via cif-deposit CGI script.	4124929.cif